[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

C29H30FNO3S — CID 135304977

IUPAC[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCCC(C)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30FNO3S/c1-5-19(4)31-13-12-20-6-9-23(10-7-20)34-28-24-11-8-22(32)16-25(24)35-29(28)27(33)26-17(2)14-21(30)15-18(26)3/h6-11,14-16,19,31-32H,5,12-13H2,1-4H3
InChIKeyNWNXQCBIXYHKEA-UHFFFAOYSA-N
MW491.63 g/mol
LogP7.32
Rot. Bonds9

About [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone

[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (PubChem CID 135304977) has the molecular formula C29H30FNO3S and a molecular weight of 491.63 g/mol. Its IUPAC name is [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
PubChem CID135304977
Molecular FormulaC29H30FNO3S
Molecular Weight491.63 g/mol
Exact Mass491.19
IUPAC Name[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone
SMILESCCC(C)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1
InChIInChI=1S/C29H30FNO3S/c1-5-19(4)31-13-12-20-6-9-23(10-7-20)34-28-24-11-8-22(32)16-25(24)35-29(28)27(33)26-17(2)14-21(30)15-18(26)3/h6-11,14-16,19,31-32H,5,12-13H2,1-4H3
InChIKeyNWNXQCBIXYHKEA-UHFFFAOYSA-N
XLogP7.32
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The IUPAC name of [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone (CID 135304977) is [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone.
What is the SMILES notation for [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The canonical SMILES for [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is CCC(C)NCCc1ccc(Oc2c(C(=O)c3c(C)cc(F)cc3C)sc3cc(O)ccc23)cc1.
What is the InChIKey of [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
The InChIKey is NWNXQCBIXYHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO3S/c1-5-19(4)31-13-12-20-6-9-23(10-7-20)34-28-24-11-8-22(32)16-25(24)35-29(28)27(33)26-17(2)14-21(30)15-18(26)3/h6-11,14-16,19,31-32H,5,12-13H2,1-4H3.
What are the key properties of [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone?
[3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone has a molecular weight of 491.63 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(butan-2-ylamino)ethyl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(4-fluoro-2,6-dimethylphenyl)methanone is sourced from PubChem (CID 135304977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).